CAS号:88901-41-1-罗汉果皂苷IVa - Mogroside IVa-科华智慧

1. 主信息

英文名:	Mogroside IVa
中文名:	罗汉果皂苷IVa
CAS编号:	88901-41-1
化学分子式：	C₅₄H₉₂O₂₄
化学分子量：	1125.3 g/mol
SMILES：	CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C
来源：	罗汉果
结构类型：	三萜类
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	700	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

补充中

回顶

4. 国际命名与标识

4.1 IUPAC Name

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[11-hydroxy-17-[6-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

4.2 InChl

InChI=1S/C54H92O24/c1-22(9-13-33(51(4,5)70)78-49-45(69)41(65)37(61)29(76-49)21-72-47-43(67)39(63)35(59)27(19-56)74-47)23-15-16-52(6)30-12-10-24-25(54(30,8)31(57)17-53(23,52)7)11-14-32(50(24,2)3)77-48-44(68)40(64)36(60)28(75-48)20-71-46-42(66)38(62)34(58)26(18-55)73-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3

4.3 InChlKey

OKGRRPCHOJYNKX-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 78 85 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.37341 -0.867772 0 0
M  V30 2 C -4.39526 -1.07568 0 0
M  V30 3 C -3.72613 -0.332539 0 0
M  V30 4 C -4.03515 0.618518 0 0
M  V30 5 C -3.36601 1.36166 0 0
M  V30 6 C -3.67503 2.31272 0 0
M  V30 7 C -3.46712 3.29087 0 0
M  V30 8 C -2.72398 2.62174 0 0
M  V30 9 O -4.65318 2.52063 0 0
M  V30 10 O -2.38787 1.15375 0 0
M  V30 11 C -1.71874 1.8969 0 0
M  V30 12 C -0.740589 1.68898 0 0
M  V30 13 C -0.0714585 2.43213 0 0
M  V30 14 C -0.380475 3.38319 0 0
M  V30 15 C -1.35862 3.5911 0 0
M  V30 16 O -2.02775 2.84795 0 0
M  V30 17 C -1.66764 4.54215 0 0
M  V30 18 O -0.998509 5.2853 0 0
M  V30 19 C -1.30753 6.23636 0 0
M  V30 20 C -0.638396 6.9795 0 0
M  V30 21 C -0.947413 7.93056 0 0
M  V30 22 C -1.92556 8.13847 0 0
M  V30 23 C -2.59469 7.39532 0 0
M  V30 24 O -2.28567 6.44427 0 0
M  V30 25 C -3.57284 7.60323 0 0
M  V30 26 O -3.88186 8.55429 0 0
M  V30 27 O -2.23458 9.08952 0 0
M  V30 28 O -0.278282 8.6737 0 0
M  V30 29 O 0.339752 6.77159 0 0
M  V30 30 O 0.288655 4.12633 0 0
M  V30 31 O 0.906689 2.22422 0 0
M  V30 32 O -0.431572 0.737928 0 0
M  V30 33 C -4.08624 -2.02674 0 0
M  V30 34 C -4.67403 -2.83576 0 0
M  V30 35 C -4.08624 -3.64477 0 0
M  V30 36 C -3.13519 -3.33576 0 0
M  V30 37 C -3.13519 -2.33576 0 0
M  V30 38 C -2.26916 -1.83576 0 0
M  V30 39 C -1.40313 -2.33576 0 0
M  V30 40 C -1.40313 -3.33576 0 0
M  V30 41 C -2.26916 -3.83576 0 0
M  V30 42 C -2.26916 -4.83576 0 0
M  V30 43 C -1.40313 -5.33576 0 0
M  V30 44 C -0.537109 -4.83576 0 0
M  V30 45 C -0.537109 -3.83576 0 0
M  V30 46 C 0.328916 -3.33576 0 0
M  V30 47 C 1.19494 -3.83576 0 0
M  V30 48 C 1.19494 -4.83576 0 0
M  V30 49 C 0.328916 -5.33576 0 0
M  V30 50 C 0.828916 -6.20178 0 0
M  V30 51 C -0.171084 -6.20178 0 0
M  V30 52 O 2.06097 -5.33576 0 0
M  V30 53 C 2.92699 -4.83576 0 0
M  V30 54 C 3.79302 -5.33576 0 0
M  V30 55 C 4.65904 -4.83576 0 0
M  V30 56 C 4.65904 -3.83576 0 0
M  V30 57 C 3.79302 -3.33576 0 0
M  V30 58 O 2.92699 -3.83576 0 0
M  V30 59 C 3.79302 -2.33576 0 0
M  V30 60 O 4.65904 -1.83576 0 0
M  V30 61 C 4.65904 -0.835757 0 0
M  V30 62 C 5.52507 -0.335757 0 0
M  V30 63 C 5.52507 0.664243 0 0
M  V30 64 C 4.65904 1.16424 0 0
M  V30 65 C 3.79302 0.664243 0 0
M  V30 66 O 3.79302 -0.335757 0 0
M  V30 67 C 2.92699 1.16424 0 0
M  V30 68 O 2.92699 2.16424 0 0
M  V30 69 O 4.65904 2.16424 0 0
M  V30 70 O 6.39109 1.16424 0 0
M  V30 71 O 6.39109 -0.835757 0 0
M  V30 72 O 5.52507 -3.33576 0 0
M  V30 73 O 5.52507 -5.33576 0 0
M  V30 74 O 3.79302 -6.33576 0 0
M  V30 75 C -0.537109 -2.83576 0 0
M  V30 76 O -0.537109 -1.83576 0 0
M  V30 77 C -2.72845 -1.42221 0 0
M  V30 78 C -2.72845 -4.2493 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 33
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 5 10
M  V30 8 1 6 7
M  V30 9 1 6 8
M  V30 10 1 6 9
M  V30 11 1 10 11
M  V30 12 1 11 16
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 12 32
M  V30 16 1 13 14
M  V30 17 1 13 31
M  V30 18 1 14 15
M  V30 19 1 14 30
M  V30 20 1 15 16
M  V30 21 1 15 17
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 29
M  V30 28 1 21 22
M  V30 29 1 21 28
M  V30 30 1 22 23
M  V30 31 1 22 27
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 1 25 26
M  V30 35 1 33 37
M  V30 36 1 33 34
M  V30 37 1 34 35
M  V30 38 1 35 36
M  V30 39 1 36 41
M  V30 40 1 36 37
M  V30 41 1 36 78
M  V30 42 1 37 38
M  V30 43 1 37 77
M  V30 44 1 38 39
M  V30 45 1 39 40
M  V30 46 1 39 76
M  V30 47 1 40 45
M  V30 48 1 40 41
M  V30 49 1 40 75
M  V30 50 1 41 42
M  V30 51 1 42 43
M  V30 52 2 43 44
M  V30 53 1 44 49
M  V30 54 1 44 45
M  V30 55 1 45 46
M  V30 56 1 46 47
M  V30 57 1 47 48
M  V30 58 1 48 49
M  V30 59 1 48 52
M  V30 60 1 49 50
M  V30 61 1 49 51
M  V30 62 1 52 53
M  V30 63 1 53 58
M  V30 64 1 53 54
M  V30 65 1 54 55
M  V30 66 1 54 74
M  V30 67 1 55 56
M  V30 68 1 55 73
M  V30 69 1 56 57
M  V30 70 1 56 72
M  V30 71 1 57 58
M  V30 72 1 57 59
M  V30 73 1 59 60
M  V30 74 1 60 61
M  V30 75 1 61 66
M  V30 76 1 61 62
M  V30 77 1 62 63
M  V30 78 1 62 71
M  V30 79 1 63 64
M  V30 80 1 63 70
M  V30 81 1 64 65
M  V30 82 1 64 69
M  V30 83 1 65 66
M  V30 84 1 65 67
M  V30 85 1 67 68
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型